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{
"id": "jvasp-3417",
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"structure_string": "Ba1 Pb1 F6\n1.0\n5.064004 -0.018796 -0.623061\n-0.702141 5.015127 -0.623061\n-0.016409 -0.018796 5.102164\nBa Pb F\n1 1 6\ndirect\n0.499999 0.499999 0.500000 Ba\n0.000000 0.000000 0.000000 Pb\n0.702118 0.702119 0.067526 F\n0.702118 0.067525 0.702118 F\n0.297881 0.932474 0.297881 F\n0.297880 0.297880 0.932473 F\n0.932473 0.297880 0.297881 F\n0.067526 0.702119 0.702119 F\n",
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{
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{
"id": "jvasp-57196",
"created_at": "2022-09-04T14:38:05.765998Z",
"updated_at": "2022-09-04T14:38:05.766020Z",
"structure_string": "Ba1 Pb1 O3\n1.0\n4.666783 0.000000 0.000000\n-0.000000 4.666783 -0.000000\n0.000000 0.000000 4.666783\nBa Pb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Pb\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 5,
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"formula_full": "Ba1 Pb1 O3",
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"spacegroup": 221
},
{
"id": "jvasp-12308",
"created_at": "2022-09-04T14:38:15.128761Z",
"updated_at": "2022-09-04T14:38:15.128794Z",
"structure_string": "Ba2 Pb2 O6\n1.0\n5.288255 0.007132 3.045764\n3.490653 5.039734 0.042154\n-0.009239 0.013625 6.130667\nBa Pb O\n2 2 6\ndirect\n0.994354 0.255636 0.255637 Ba\n0.005645 0.744363 0.744363 Ba\n0.499999 0.000000 0.500000 Pb\n0.500000 0.499999 -0.000000 Pb\n0.429829 0.820083 0.820083 O\n0.570169 0.179917 0.179917 O\n-0.000000 0.710016 0.289983 O\n-0.000001 0.289984 0.710017 O\n0.499999 0.710093 0.289906 O\n0.499999 0.289907 0.710094 O\n",
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"elements": [
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"chemical_system": "Ba-O-Pb",
"density": 7.972064838576183,
"density_atomic": 0.06115390377782536,
"volume": 163.52185849541854,
"volume_molar": 9.847516491962125,
"formula_full": "Ba2 Pb2 O6",
"formula_reduced": "BaPbO3",
"formula_anonymous": "ABC3",
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"spacegroup": 74
},
{
"id": "jvasp-12417",
"created_at": "2022-09-04T14:37:16.765482Z",
"updated_at": "2022-09-04T14:37:16.765503Z",
"structure_string": "Ba2 Pb2 O6\n1.0\n5.285577 -0.000000 3.050828\n1.779369 5.028727 3.021293\n-0.015170 -0.033663 6.130342\nBa Pb O\n2 2 6\ndirect\n0.750000 0.744389 0.755611 Ba\n0.250000 0.255612 0.244388 Ba\n0.500000 0.500001 0.499999 Pb\n0.000000 0.000000 0.000000 Pb\n0.710094 0.289907 0.789906 O\n0.789907 0.710094 0.210093 O\n0.289907 0.710094 0.210093 O\n0.210093 0.289907 0.789906 O\n0.250000 0.820072 0.679928 O\n0.750000 0.179929 0.320070 O\n",
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"density": 7.971650181444958,
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"volume": 163.53036432585426,
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"formula_full": "Ba2 Pb2 O6",
"formula_reduced": "BaPbO3",
"formula_anonymous": "ABC3",
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"spacegroup": 74
},
{
"id": "jvasp-18031",
"created_at": "2022-09-04T14:38:12.451294Z",
"updated_at": "2022-09-04T14:38:12.451329Z",
"structure_string": "Ba1 Pb1 O3\n1.0\n4.342033 0.000000 -0.000000\n0.000000 4.342033 -0.000000\n0.000000 0.000000 4.342033\nBa Pb O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Pb\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
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"density": 7.962276987976374,
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"volume": 81.86143614562134,
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"formula_full": "Ba1 Pb1 O3",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
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"created_at": "2022-09-04T14:35:43.919451Z",
"updated_at": "2022-09-04T14:35:43.919486Z",
"structure_string": "Ba1 Pb1 Se1\n1.0\n0.000000 3.895647 3.895647\n3.895647 -0.000000 3.895647\n3.895647 3.895647 -0.000000\nBa Pb Se\n1 1 1\ndirect\n0.750001 0.750001 0.750001 Ba\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Se\n",
"nsites": 3,
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"elements": [
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],
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"volume": 118.241188452484,
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"formula_full": "Ba1 Pb1 Se1",
"formula_reduced": "BaPbSe",
"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-111830",
"created_at": "2022-09-04T14:38:38.985219Z",
"updated_at": "2022-09-04T14:38:38.985246Z",
"structure_string": "Ba2 Pb2 S4 O16\n1.0\n5.481282 0.000000 0.000000\n0.000000 7.022145 0.000000\n0.000000 0.000000 8.691326\nBa Pb S O\n2 2 4 16\ndirect\n0.500000 0.414745 0.325106 Ba\n0.500000 0.585254 0.825106 Ba\n0.000000 0.094563 0.683075 Pb\n0.000000 0.905436 0.183075 Pb\n0.500000 0.067758 0.932354 S\n0.500000 0.932242 0.432354 S\n0.000000 0.438528 0.067167 S\n0.000000 0.561471 0.567167 S\n0.500000 0.810311 0.568584 O\n0.500000 0.189688 0.068584 O\n0.000000 0.711433 0.687557 O\n0.000000 0.288567 0.187557 O\n0.500000 0.818910 0.287587 O\n0.500000 0.181089 0.787588 O\n0.722295 0.057716 0.430922 O\n0.781927 0.436197 0.588394 O\n0.218072 0.436197 0.588394 O\n0.781927 0.563802 0.088394 O\n0.000000 0.359587 0.909941 O\n0.218072 0.563802 0.088394 O\n0.277705 0.057716 0.430922 O\n0.722295 0.942283 0.930922 O\n0.277705 0.942283 0.930922 O\n0.000000 0.640412 0.409941 O\n",
"nsites": 24,
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"elements": [
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"S",
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"density": 5.32762966022907,
"density_atomic": 0.0717419641446834,
"volume": 334.53224045551275,
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"formula_full": "Ba2 Pb2 S4 O16",
"formula_reduced": "BaPb(SO4)2",
"formula_anonymous": "ABC2D8",
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"spacegroup": 26
},
{
"id": "jvasp-36189",
"created_at": "2022-09-04T14:38:32.548315Z",
"updated_at": "2022-09-04T14:38:32.548345Z",
"structure_string": "Ba2 Pd2\n1.0\n-4.434677 0.000000 0.000000\n0.000000 0.000000 -4.709751\n-2.217338 -5.911638 -0.000000\nBa Pd\n2 2\ndirect\n0.138480 0.750000 0.723041 Ba\n0.861521 0.250000 0.276960 Ba\n0.427582 0.750000 0.144836 Pd\n0.572419 0.250000 0.855164 Pd\n",
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"formula_full": "Ba2 Pd2",
"formula_reduced": "BaPd",
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"spacegroup": 63
},
{
"id": "jvasp-79519",
"created_at": "2022-09-04T14:37:11.604019Z",
"updated_at": "2022-09-04T14:37:11.604029Z",
"structure_string": "Ba2 Pd2\n1.0\n-1.117281 0.000000 -5.453570\n-2.512037 -4.441096 0.514752\n-2.512037 4.441096 0.514752\nBa Pd\n2 2\ndirect\n0.250000 0.333338 0.666663 Ba\n0.750000 0.666663 0.333338 Ba\n0.500000 -0.000000 -0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n",
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},
{
"id": "jvasp-19809",
"created_at": "2022-09-04T14:37:41.701450Z",
"updated_at": "2022-09-04T14:37:41.701469Z",
"structure_string": "Ba2 Pd4\n1.0\n4.954332 -0.000000 2.860385\n1.651444 4.670989 2.860385\n-0.000000 -0.000000 5.720770\nBa Pd\n2 4\ndirect\n0.125000 0.125000 0.125000 Ba\n0.874999 0.875000 0.875002 Ba\n0.500000 0.000000 0.500001 Pd\n-0.000000 0.500000 0.500001 Pd\n0.499999 0.500000 0.500001 Pd\n0.499999 0.500000 0.000001 Pd\n",
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"formula_full": "Ba2 Pd4",
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"spacegroup": 227
},
{
"id": "jvasp-65707",
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"updated_at": "2022-09-04T14:36:18.044655Z",
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}